[molpro-user] 3d double effect in CASSCF

Yang Yang yang13404 at hotmail.com
Mon Oct 14 23:15:41 BST 2013

Hi, everyone,

For first-row transition metals, it is necessary to include a second d shell: either a 3d' shell or a 4d shell. I'm wondering how to do it practically in Molpro. It doesn't seem to be a good idea to include a 4d shell in Molpro as the manual notes: "Note that the inactive orbitals are always the first in each symmetry, i.e., inactive and active spaces cannot be mixed." Thus 4s and 4p must be included before 4d. So what does 3d' mean exactly?

Thanks a lot in advance!



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